MMsINC Database Search


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MMsINC code: MMs02252625

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(N(CCC)CCC)Cc1ccccc1

InChI:

InChI=1/C14H21NO/c1-3-10-15(11-4-2)14(16)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5741 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.54445	SlogP: 2.87767	Reactive groups: 0

Topological Properties
Globularity: 0.11021	Sterimol/B1: 2.23952	Sterimol/B2: 3.2295	Sterimol/B3: 3.7875
Sterimol/B4: 8.90605	Sterimol/L: 13.4596

Surface and Volume Properties
Accessible surface: 489.794	Positive charged surface: 332.249	Negative charged surface: 157.545	Volume: 248
Hydrophobic surface: 423.592	Hydrophilic surface: 66.202

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.